4,5,8-trioxo-1H-quinoline-2-carboxylic acid

C10H5NO5 — CID 72727429

IUPAC4,5,8-trioxo-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c([nH]1)C(=O)C=CC2=O
InChIInChI=1S/C10H5NO5/c12-5-1-2-6(13)9-8(5)7(14)3-4(11-9)10(15)16/h1-3H,(H,11,14)(H,15,16)
InChIKeyFOFLUHCTQPVMLZ-UHFFFAOYSA-N
MW219.15 g/mol
LogP0.01
Rot. Bonds1

About 4,5,8-trioxo-1H-quinoline-2-carboxylic acid

4,5,8-trioxo-1H-quinoline-2-carboxylic acid (PubChem CID 72727429) has the molecular formula C10H5NO5 and a molecular weight of 219.15 g/mol. Its IUPAC name is 4,5,8-trioxo-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name4,5,8-trioxo-1H-quinoline-2-carboxylic acid
PubChem CID72727429
Molecular FormulaC10H5NO5
Molecular Weight219.15 g/mol
Exact Mass219.02
IUPAC Name4,5,8-trioxo-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c([nH]1)C(=O)C=CC2=O
InChIInChI=1S/C10H5NO5/c12-5-1-2-6(13)9-8(5)7(14)3-4(11-9)10(15)16/h1-3H,(H,11,14)(H,15,16)
InChIKeyFOFLUHCTQPVMLZ-UHFFFAOYSA-N
XLogP0.01
TPSA104.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

4,7-dioxo-1H-indole-2-carboxylic acid
CID 54496594
5,7-dichloro-4-oxo-1H-quinoline-2-carboxylic acid
CID 1779
5,7-dibromo-4-oxo-1H-quinoline-2-carboxylic acid
CID 15182902
5-chloro-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid
CID 130072667
methanol;4-oxo-1H-pyridine-2,6-dicarboxylic acid
CID 139061373
ethane;4-oxo-1H-pyridine-2,6-dicarboxylic acid
CID 143267178
cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid
CID 22129260
8-oxo-5H-[1,3]dioxolo[4,5-g]quinoline-6-carboxylic acid
CID 63376945
7-chloro-6-methyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 22017490
5-iodo-7-methyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 14842739
acetamide;4-oxo-1H-quinoline-2-carboxylic acid
CID 160920347
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;nickel
CID 174829099

Frequently Asked Questions

What is the IUPAC name of 4,5,8-trioxo-1H-quinoline-2-carboxylic acid?
The IUPAC name of 4,5,8-trioxo-1H-quinoline-2-carboxylic acid (CID 72727429) is 4,5,8-trioxo-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 4,5,8-trioxo-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 4,5,8-trioxo-1H-quinoline-2-carboxylic acid is O=C(O)c1cc(=O)c2c([nH]1)C(=O)C=CC2=O.
What is the InChIKey of 4,5,8-trioxo-1H-quinoline-2-carboxylic acid?
The InChIKey is FOFLUHCTQPVMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5NO5/c12-5-1-2-6(13)9-8(5)7(14)3-4(11-9)10(15)16/h1-3H,(H,11,14)(H,15,16).
What are the key properties of 4,5,8-trioxo-1H-quinoline-2-carboxylic acid?
4,5,8-trioxo-1H-quinoline-2-carboxylic acid has a molecular weight of 219.15 g/mol, XLogP of 0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,8-trioxo-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 72727429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).